[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-nitrophenyl]hydrazine

C11H14N6O2S — CID 63482048

IUPAC[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-nitrophenyl]hydrazine
SMILESCc1nnc(SCc2cc([N+](=O)[O-])ccc2NN)n1C
InChIInChI=1S/C11H14N6O2S/c1-7-14-15-11(16(7)2)20-6-8-5-9(17(18)19)3-4-10(8)13-12/h3-5,13H,6,12H2,1-2H3
InChIKeyDZTCIIJDIYSCGE-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.61
Rot. Bonds5

About [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-nitrophenyl]hydrazine

[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-nitrophenyl]hydrazine (PubChem CID 63482048) has the molecular formula C11H14N6O2S and a molecular weight of 294.34 g/mol. Its IUPAC name is [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-nitrophenyl]hydrazine.

Molecular Properties

Compound Name[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-nitrophenyl]hydrazine
PubChem CID63482048
Molecular FormulaC11H14N6O2S
Molecular Weight294.34 g/mol
Exact Mass294.09
IUPAC Name[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-nitrophenyl]hydrazine
SMILESCc1nnc(SCc2cc([N+](=O)[O-])ccc2NN)n1C
InChIInChI=1S/C11H14N6O2S/c1-7-14-15-11(16(7)2)20-6-8-5-9(17(18)19)3-4-10(8)13-12/h3-5,13H,6,12H2,1-2H3
InChIKeyDZTCIIJDIYSCGE-UHFFFAOYSA-N
XLogP1.61
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-nitrophenyl]hydrazine
CID 62245269
2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine
CID 62251379
[4-nitro-2-(pyrimidin-2-ylsulfanylmethyl)phenyl]hydrazine
CID 55050904
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-2-nitroaniline
CID 63485897
[2-[(2,4-difluorophenyl)sulfanylmethyl]-4-nitrophenyl]hydrazine
CID 62250634
[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315579
2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]-N,N-dimethylacetamide
CID 114234608
2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]ethanol
CID 62252511
3-[(2-hydrazinyl-5-nitrophenyl)methyl]-2,6-dimethylpyrimidin-4-one
CID 63770628
3-(furan-2-yl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 6457297
2-[[2-(methylamino)-5-nitrophenyl]methylsulfanyl]acetamide
CID 114231396
4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 31669267

Frequently Asked Questions

What is the IUPAC name of [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-nitrophenyl]hydrazine?
The IUPAC name of [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-nitrophenyl]hydrazine (CID 63482048) is [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-nitrophenyl]hydrazine.
What is the SMILES notation for [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-nitrophenyl]hydrazine?
The canonical SMILES for [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-nitrophenyl]hydrazine is Cc1nnc(SCc2cc([N+](=O)[O-])ccc2NN)n1C.
What is the InChIKey of [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-nitrophenyl]hydrazine?
The InChIKey is DZTCIIJDIYSCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2S/c1-7-14-15-11(16(7)2)20-6-8-5-9(17(18)19)3-4-10(8)13-12/h3-5,13H,6,12H2,1-2H3.
What are the key properties of [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-nitrophenyl]hydrazine?
[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-nitrophenyl]hydrazine has a molecular weight of 294.34 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-nitrophenyl]hydrazine is sourced from PubChem (CID 63482048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).